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IBS-ZINC02135895

 MMsINC code: MMs01793901
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S(CCC(NC(=O)C(N1C=Nc2c(cccc2)C1=O)CC(C)C)C(O)=O)C
InChI:   InChI=1/C19H25N3O4S/c1-12(2)10-16(17(23)21-15(19(25)26)8-9-27-3)22-11-20-14-7-5-4-6-13(14)18(22)24/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,21,23)(H,25,26)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.90322  SlogP: 2.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240139  Sterimol/B1: 1.969  Sterimol/B2: 3.80079  Sterimol/B3: 6.84151
  Sterimol/B4: 8.93656  Sterimol/L: 16.7376 
 
 Surface and Volume Properties
  Accessible surface: 667.571  Positive charged surface: 397.438  Negative charged surface: 270.133  Volume: 370.25
  Hydrophobic surface: 435.19  Hydrophilic surface: 232.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01793902
IBS-ZINC02135895